(9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide

C23H26F2N6O5 — CID 121351610

IUPAC(9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
SMILESO=C(NC1CC1(F)F)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCCN2C1
InChIInChI=1S/C23H26F2N6O5/c24-23(25)9-18(23)28-21(34)16-3-4-17-20(27-16)31(13-2-1-7-30(17)10-13)22(35)29-19-8-15(5-6-26-19)36-12-14(33)11-32/h3-6,8,13-14,18,32-33H,1-2,7,9-12H2,(H,28,34)(H,26,29,35)/t13-,14+,18?/m0/s1
InChIKeyBZPFWHDXTOTUDO-BWLUYJDISA-N
MW504.49 g/mol
LogP1.37
Rot. Bonds7

About (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide

(9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121351610) has the molecular formula C23H26F2N6O5 and a molecular weight of 504.49 g/mol. Its IUPAC name is (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121351610
Molecular FormulaC23H26F2N6O5
Molecular Weight504.49 g/mol
Exact Mass504.19
IUPAC Name(9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
SMILESO=C(NC1CC1(F)F)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCCN2C1
InChIInChI=1S/C23H26F2N6O5/c24-23(25)9-18(23)28-21(34)16-3-4-17-20(27-16)31(13-2-1-7-30(17)10-13)22(35)29-19-8-15(5-6-26-19)36-12-14(33)11-32/h3-6,8,13-14,18,32-33H,1-2,7,9-12H2,(H,28,34)(H,26,29,35)/t13-,14+,18?/m0/s1
InChIKeyBZPFWHDXTOTUDO-BWLUYJDISA-N
XLogP1.37
TPSA140.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide (CID 121351610) is (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide is O=C(NC1CC1(F)F)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCCN2C1.
What is the InChIKey of (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is BZPFWHDXTOTUDO-BWLUYJDISA-N. The full InChI is InChI=1S/C23H26F2N6O5/c24-23(25)9-18(23)28-21(34)16-3-4-17-20(27-16)31(13-2-1-7-30(17)10-13)22(35)29-19-8-15(5-6-26-19)36-12-14(33)11-32/h3-6,8,13-14,18,32-33H,1-2,7,9-12H2,(H,28,34)(H,26,29,35)/t13-,14+,18?/m0/s1.
What are the key properties of (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 504.49 g/mol, XLogP of 1.37, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 121351610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).